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| SMILES: | o1c2c(nc1NC=1NCN(CN=1)CC1CCCC(C)C1C)cccc2 |
| InChI: | InChI=1/C19H27N5O/c1-13-6-5-7-15(14(13)2)10-24-11-20-18(21-12-24)23-19-22-16-8-3-4-9-17(16)25-19/h3-4,8-9,13-15H,5-7,10-12H2,1-2H3,(H2,20,21,22,23)/t13-,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=8.56684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.459 g/mol | logS: -5.41725 | SlogP: 3.4882 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.053932 | Sterimol/B1: 2.5715 | Sterimol/B2: 3.30171 | Sterimol/B3: 5.33875 | |||
| Sterimol/B4: 6.94286 | Sterimol/L: 18.1862 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.815 | Positive charged surface: 450.787 | Negative charged surface: 161.029 | Volume: 344.375 | |||
| Hydrophobic surface: 449.324 | Hydrophilic surface: 162.491 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.